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ASINEX-ZINC04839522

 MMsINC code: MMs00377094
Type: Neutral
Formula: C20H13NO4
SMILES:   O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C20H13NO4/c1-11-4-2-5-12(10-11)21-18(22)15-7-3-6-13-14(20(24)25)8-9-16(17(13)15)19(21)23/h2-10H,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=112.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.327 g/mol  logS: -6.07979  SlogP: 3.64702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568464  Sterimol/B1: 2.33692  Sterimol/B2: 3.18353  Sterimol/B3: 5.15242
  Sterimol/B4: 6.33037  Sterimol/L: 16.1317 
 
 Surface and Volume Properties
  Accessible surface: 537.404  Positive charged surface: 284.12  Negative charged surface: 243.052  Volume: 297.75
  Hydrophobic surface: 394.872  Hydrophilic surface: 142.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00377095
ASINEX-ZINC04839522